Abstract:A novel N-amino compound—4-amino-1,2,3-triazolo[4,5-e]furazano[3,4-b]pyrazine 6-oxide (ATFPO) was designed and synthesized by the reactions of substitution, nitrification-cyclization, neutralization and N-amination using self-synthetic 3,6-dichlorinefurazano[3,4-b]pyrazine as starting material. The structures of intermediates and target compound were characterized by means of IR spectra, 1H NMR, 13C NMR and elemental analysis. The single crystal of key intermediate—tetraethyl ammonium 1,2,3-triazolo[4,5-e]furazano[3,4-b]pyrazine 6-oxide (TTFPO) was obtained, and the crystal structure was analyzed. The crystal of TTFPO belongs to monoclinic system,space group P2(1)/c, cell parameters: a=9.237(2) Å, b=22.162(5) Å, c =7.3506(17) Å, α=90°, β=98.378(4)°, γ=90°, V=1488.6(6) Å3, Z=4, μ=0.100 mm-1, F(000)=656. The study on thermal stability of ATFPO by using differential scanning calorimetry (DSC) method show that its melting point is at 208.77 ℃, the thermal decomposition peak temperatures of ATFPO are 247.13 ℃, 293.68 ℃ and 378.29 ℃, respectively. Based on the calculated (CBS-4M) heat of formation and the experimental density, the detonation parameters of ATFPO were computed using Gaussian 09 program and Kamlet-Jacobs equations. The heat of formation is 705.4 kJ·mol-1, the detonation velocity is 8743 m·s-1, the detonation pressure is 34.6 GPa and the detonation heat is 5970 kJ·kg-1. The mechanical sensitivity was determined according to BAM Fall hammer method, and the impact sensitivity is 35 J. Results show that ATFPO is a novel high energy density material with good thermal stability, insensitivity and preferable detonation properties.